2-[3-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)phenyl]ethan-1-amine

• ChemBase编号: 379071
• 分子式: C20H26ClN3
• 平均质量: 343.89354
• 单一同位素质量: 343.18152553
• SMILES: N1(Cc2cc(ccc2)CCN)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3/c21-20-6-4-18(5-7-20)15-23-10-12-24(13-11-23)16-19-3-1-2-17(14-19)8-9-22/h1-7,14H,8-13,15-16,22H2
• InChIKey: ZMYMUCPUSABSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)phenyl]ethan-1-amine
• IUPAC传统名: 2-[3-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)phenyl]ethanamine
• 别名: 2-(3-{[4-(4-chlorobenzyl)-1-piperazinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0691502
• LogD (pH = 7.4): 0.41428363
• Log P: 3.5047095
• 摩尔折射率: 103.2966 cm^3
• 极化性: 40.314564 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.65
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6